Materials Data on Li6PS5I by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1316702· OSTI ID:1316702

Li6PS5I crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three S2- and two equivalent I1- atoms. There are one shorter (2.35 Å) and two longer (2.44 Å) Li–S bond lengths. Both Li–I bond lengths are 3.67 Å. P5+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All P–S bond lengths are 2.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Li1+ atoms to form SLi6 octahedra that share corners with twelve equivalent SLi3P tetrahedra and faces with four equivalent ILi12 cuboctahedra. In the second S2- site, S2- is bonded to three equivalent Li1+ and one P5+ atom to form SLi3P tetrahedra that share corners with three equivalent SLi6 octahedra, corners with six equivalent SLi3P tetrahedra, and edges with three equivalent ILi12 cuboctahedra. The corner-sharing octahedral tilt angles are 54°. I1- is bonded to twelve equivalent Li1+ atoms to form distorted ILi12 cuboctahedra that share corners with twelve equivalent ILi12 cuboctahedra, edges with twelve equivalent SLi3P tetrahedra, and faces with four equivalent SLi6 octahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1316702
• Report Number(s): mp-985582
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
I-Li-P-S
Li6PS5I
crystal structure